Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69112
Common Name:	Nagilactone C
Systematic Name:	(4aS,8S,8aS)-8-[(3S)-3-hydroxy-3-methyl-pent-4-enyl]-4,4,8a-trimethyl-7-methylene-decalin-2-one
RefMet Name:	Nagilactone C
Synonyms:	AC1L9C6T; C09138 [PubChem Synonyms]
Exact Mass:	362.1366 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C19H22O7
InChIKey:	DGNOPGIIPQKNHD-PAFIYYKWSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Naphthopyrans
ClassyFire subclass:	Naphthopyrans
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC(C)c1c2c(cc(=O)o1)[C@]1(C)[C@H]3[C@@H]([C@@H]2O)OC(=O)[C@@]3(C)[C@H]([C@H]2[C@@H]1O2)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442063
CHEBI ID:	7453
KEGG ID:	C09138
Plant Metabolite Hub(Pmhub):	MS000021320

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.